Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization

	Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization
	Ren, Jiajun 1; Yi, Yuanping 2; Shuai, Zhigang 1
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2016-10-01
卷号	12 期号:10 页码:4871-4878
英文摘要	We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35491]
专题	化学研究所_有机固体实验室
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Ren, Jiajun,Yi, Yuanping,Shuai, Zhigang. Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2016,12(10):4871-4878.
APA	Ren, Jiajun,Yi, Yuanping,&Shuai, Zhigang.(2016).Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,12(10),4871-4878.
MLA	Ren, Jiajun,et al."Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12.10(2016):4871-4878.